2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid

C29H23NO4S — CID 14971774

IUPAC2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CC(c2nc(-c3ccccc3)c(-c3ccccc3)o2)c2cccs2)c1
InChIInChI=1S/C29H23NO4S/c31-26(32)19-33-23-14-7-9-20(17-23)18-24(25-15-8-16-35-25)29-30-27(21-10-3-1-4-11-21)28(34-29)22-12-5-2-6-13-22/h1-17,24H,18-19H2,(H,31,32)
InChIKeySKOLMDUCQCNBGG-UHFFFAOYSA-N
MW481.57 g/mol
LogP6.91
Rot. Bonds9

About 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid

2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid (PubChem CID 14971774) has the molecular formula C29H23NO4S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid
PubChem CID14971774
Molecular FormulaC29H23NO4S
Molecular Weight481.57 g/mol
Exact Mass481.13
IUPAC Name2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CC(c2nc(-c3ccccc3)c(-c3ccccc3)o2)c2cccs2)c1
InChIInChI=1S/C29H23NO4S/c31-26(32)19-33-23-14-7-9-20(17-23)18-24(25-15-8-16-35-25)29-30-27(21-10-3-1-4-11-21)28(34-29)22-12-5-2-6-13-22/h1-17,24H,18-19H2,(H,31,32)
InChIKeySKOLMDUCQCNBGG-UHFFFAOYSA-N
XLogP6.91
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid
CID 14971773
propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 19779474
2-(4,5-diphenyl-1,3-oxazol-2-yl)-N,N-dimethyl-3-[3-(2-oxoethoxy)phenyl]propanamide
CID 57108115
2-[3-[2-[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
CID 10482264
2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 10139047
2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-1-hydroxycyclohex-2-en-1-yl]methyl]phenoxy]acetic acid
CID 70249541
2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid
CID 119246577
2-[3-[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]phenoxy]acetic acid
CID 19358510
3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83952104
3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 22687888
(2S)-2-amino-3-[3-(carboxymethoxy)phenyl]propanoic acid
CID 169025333
2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid
CID 10094040

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid (CID 14971774) is 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CC(c2nc(-c3ccccc3)c(-c3ccccc3)o2)c2cccs2)c1.
What is the InChIKey of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid?
The InChIKey is SKOLMDUCQCNBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO4S/c31-26(32)19-33-23-14-7-9-20(17-23)18-24(25-15-8-16-35-25)29-30-27(21-10-3-1-4-11-21)28(34-29)22-12-5-2-6-13-22/h1-17,24H,18-19H2,(H,31,32).
What are the key properties of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid?
2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid has a molecular weight of 481.57 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-thiophen-2-ylethyl]phenoxy]acetic acid is sourced from PubChem (CID 14971774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).